tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C22H27F3N4O5S — CID 59312337

IUPACtert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCN(Cc1ccccc1)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H27F3N4O5S/c1-21(2,3)33-20(30)29-12-10-16-17(11-13-29)26-19(28(4)14-15-8-6-5-7-9-15)27-18(16)34-35(31,32)22(23,24)25/h5-9H,10-14H2,1-4H3
InChIKeyHENRRGPISFMAKZ-UHFFFAOYSA-N
MW516.54 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 59312337) has the molecular formula C22H27F3N4O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID59312337
Molecular FormulaC22H27F3N4O5S
Molecular Weight516.54 g/mol
Exact Mass516.17
IUPAC Nametert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCN(Cc1ccccc1)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H27F3N4O5S/c1-21(2,3)33-20(30)29-12-10-16-17(11-13-29)26-19(28(4)14-15-8-6-5-7-9-15)27-18(16)34-35(31,32)22(23,24)25/h5-9H,10-14H2,1-4H3
InChIKeyHENRRGPISFMAKZ-UHFFFAOYSA-N
XLogP3.68
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 59312337) is tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CN(Cc1ccccc1)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is HENRRGPISFMAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O5S/c1-21(2,3)33-20(30)29-12-10-16-17(11-13-29)26-19(28(4)14-15-8-6-5-7-9-15)27-18(16)34-35(31,32)22(23,24)25/h5-9H,10-14H2,1-4H3.
What are the key properties of tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 516.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 59312337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).